The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …

The excited-state dynamics of molecules embedded in complex (bio) matrices is still a
challenging goal for quantum chemical models. Hybrid QM/MM models have proven to be …

A methodology to locally characterize conical intersections (CIs) between two adiabatic
electronic states for which no nonadiabatic coupling (NAC) vectors are available is …

Computational studies of ultrafast photoinduced processes give valuable insights into the
photochemical mechanisms of a broad range of compounds. In order to accurately …

A procedure for the calculation of spin–orbit coupling (SOC) at the delta self-consistent field
(ΔSCF) level of theory is presented. Singlet and triplet excited electronic states obtained with …

Subsystem density-functional theory compiles a set of features that allow for efficiently
calculating properties of very large open-shell radical systems such as organic radical …

The direct energy functional minimization method using the orbital transformation (OT)
scheme in the program package CP2K has been employed for Δ self-consistent field (ΔSCF) …

The photochemistry of nitrophenols is a source of smog as nitrous acid is formed from their
photolysis. Nevertheless, computational studies of the photochemistry of these widespread …

Hybrid TDDFT/MM approaches are very popular methods for describing electronic
transitions of molecules in solution or embedded in more complex (bio) matrices. However …